1-cyclopropyl-N-methyl-6-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 416115
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(CC(C(=O)N(Cc2cc(no2)c2ccncc2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H22N4O3/c1-22(12-16-10-17(21-26-16)13-6-8-20-9-7-13)19(25)14-2-5-18(24)23(11-14)15-3-4-15/h6-10,14-15H,2-5,11-12H2,1H3
• InChIKey: WNHYONPASPAEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-6-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-6-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-6-oxo-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3928905
• LogD (pH = 7.4): 0.3976236
• Log P: 0.39768437
• 摩尔折射率: 95.2077 cm^3
• 极化性: 37.589462 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -1.54
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5